Publications of Karsten Reuter

Froltsov, V.A. and K. Reuter: Robustness of 'cut and splice' genetic algorithms in the structural optimization of atomic clusters. Chemical Physics Letters 473, 363–366 (2009).

Lizzit, S., Y. Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel and K. Reuter: O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule. Journal of Physics: Condensed Matter 21 (13), 134009–1-134009–9 (2009).

Gehrke, R. and K. Reuter: Assessing the efficiency of first-principles basin-hopping sampling. Physical Review B 79 (8), 085412–1-085412–10 (2009).

Gehrke, R., P. Gruene, A. Fielicke, G. Meijer and K. Reuter: Nature of Ar bonding to small Co⁺_n clusters and its effect on the structure determination by far-infrared absorption spectroscopy. Journal of Chemical Physics 130 (3), 034306 (2009).

Meskine, H., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

Zhang, Y. and K. Reuter: First-principles statistical mechanics approach to step decoration at surfaces. Chemical Physics Letters 465 (4-6), 303–306 (2008).

Carbogno, C., J. Behler, A. Groß and K. Reuter: Fingerprints for spin-selection rules in the interaction dynamics of O₂ at Al(111). Physical Review Letters 101 (9), 096104 (2008).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B 77 (15), 155410–1-155410–12 (2008).

Behler, J., K. Reuter and M. Scheffler: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), 115421–1-115421–16 (2008).

Kitchin, J.R., K. Reuter and M. Scheffler: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres. Physical Review B 77 (7), 075437–1-075437–12 (2008).

Rieger, M., J. Rogal and K. Reuter: Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO₂(110). Physical Review Letters 100 (1), 016105–1-016105–4 (2008).

Schmidt, R., E. McNellis, W. Freyer, D. Brete, T. Gießel, C. Gahl, K. Reuter and M. Weinelt: Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold. Applied Physics A 93 (2), 267–275 (2008).

Hu, Q.-M., K. Reuter and M. Scheffler: Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)]. Physical Review Letters 99 (16), 169903 (2007).

Behler, J., S. Lorenz and K. Reuter: Representing molecule-surface interactions with symmetry-adapted neural networks. The Journal of Chemical Physics 127 (1), 014705 (2007).

Zhang, Y., V. Blum and K. Reuter: Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 75 (23), 235406 (2007).

Temel, B., H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (2007).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).

Cano-Cortés, L., A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter and E. Koch: Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ. The European Physical Journal B 56 (3), 173–176 (2007).

Hu, Q.-M., K. Reuter and M. Scheffler: Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems. Physical Review Letters 98 (17), 176103 (2007).

Behler, J., B. Delley, K. Reuter and M. Scheffler: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007).